Geometry & MOs

Info

ID:	122429
PubChem CID:	50806341
Reduced:	FSO2N4H15C19 (1)
Stoich.:	ABC2D4E15F19 (1)
Weight, g/mol:	416.051003
ΔH_f, kcal/mol:	1.51
Dipole, Da:	7.35
IP(EA), eV:	-8.95(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C=CN3C(=NN=C3SCC4=CC=C(C=C4)F)C2=O

DOS

IR

Vibrations